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Information card for entry 2227685
Preview
| Coordinates | 2227685.cif |
|---|---|
| Structure factors | 2227685.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1'-(4-Bromophenyl)-4'-{4-[(2-oxo-1,2,3,4-tetrahydronaphthalen-2- ylidene)methyl]phenyl}-3'',4''-dihydroacenaphthylene-1-spiro-2'-pyrrolidine- 3'-spiro-2''-naphthalene-2,1''(1<i>H</i>,2''<i>H</i>)-dione |
|---|---|
| Formula | C47 H34 Br N O3 |
| Calculated formula | C47 H34 Br N O3 |
| SMILES | Brc1ccc(N2[C@]3([C@@]4([C@H](c5ccc(/C=C\6C(=O)c7ccccc7CC6)cc5)C2)CCc2ccccc2C4=O)c2cccc4cccc(c24)C3=O)cc1.Brc1ccc(N2[C@@]3([C@]4([C@@H](c5ccc(/C=C\6C(=O)c7ccccc7CC6)cc5)C2)CCc2ccccc2C4=O)c2cccc4cccc(c24)C3=O)cc1 |
| Title of publication | 1'-(4-Bromophenyl)-4'-{4-[(2-oxo-1,2,3,4-tetrahydronaphthalen-2-ylidene)methyl]phenyl}-3'',4''-dihydroacenaphthylene-1-spiro-2'-pyrrolidine-3'-spiro-2''-naphthalene-2,1''(1<i>H</i>,2''<i>H</i>)-dione |
| Authors of publication | Saravanan, B.; Rajesh, R.; Raghunathan, R.; Chakkaravarthi, G.; Manivannan, V. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 11 |
| Pages of publication | o2801 |
| a | 8.4178 ± 0.0002 Å |
| b | 13.2352 ± 0.0003 Å |
| c | 15.961 ± 0.0003 Å |
| α | 98.143 ± 0.001° |
| β | 92.744 ± 0.002° |
| γ | 100.944 ± 0.001° |
| Cell volume | 1723.17 ± 0.07 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0637 |
| Residual factor for significantly intense reflections | 0.0374 |
| Weighted residual factors for significantly intense reflections | 0.0872 |
| Weighted residual factors for all reflections included in the refinement | 0.0975 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181197 (current) | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/76. |
2227685.cif 2227685.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2227685.cif 2227685.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2227685.cif 2227685.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2227685.cif 2227685.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2227685.cif 2227685.hkl |
| 5269 | 2010-12-22 | hkl/ Adding Fobs data for the recent IUCr-published structres. |
2227685.cif 2227685.hkl |
| 4722 | 2010-12-18 | ../uploads/cif-deposit/cod/cif Adding structures of 2227685 via cif-deposit CGI script. |
2227685.cif |
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